1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine

C17H29N3O — CID 111160557

IUPAC1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCCc1cccc(OC)c1
InChIInChI=1S/C17H29N3O/c1-5-6-13-20(3)17(18-2)19-12-8-10-15-9-7-11-16(14-15)21-4/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,18,19)
InChIKeyIDDXOKGIESOZTC-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.94
Rot. Bonds8

About 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine

1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine (PubChem CID 111160557) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine
PubChem CID111160557
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCCc1cccc(OC)c1
InChIInChI=1S/C17H29N3O/c1-5-6-13-20(3)17(18-2)19-12-8-10-15-9-7-11-16(14-15)21-4/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,18,19)
InChIKeyIDDXOKGIESOZTC-UHFFFAOYSA-N
XLogP2.94
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158390
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002379
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
CID 111248401
6-N-butyl-2-N-[2-(3-methoxyphenyl)ethyl]-6-N-methylpyridine-2,6-dicarboxamide
CID 109098641
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982420
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine (CID 111160557) is 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCCCc1cccc(OC)c1.
What is the InChIKey of 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine?
The InChIKey is IDDXOKGIESOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-6-13-20(3)17(18-2)19-12-8-10-15-9-7-11-16(14-15)21-4/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,18,19).
What are the key properties of 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine?
1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine has a molecular weight of 291.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111160557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).